https://github.com/qcscine/core

https://github.com/qcscine/core

chemistry computational-chemistry quantum-chemistry

Last synced: about 2 months ago
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• Host: GitHub
• URL: https://github.com/qcscine/core
• Owner: qcscine
• License: bsd-3-clause
• Created: 2019-06-12T12:31:41.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2024-08-26T04:08:22.000Z (4 months ago)
• Last Synced: 2024-08-26T05:25:09.864Z (4 months ago)
• Topics: chemistry, computational-chemistry, quantum-chemistry
• Language: C++
• Homepage: https://scine.ethz.ch
• Size: 96.7 KB
• Stars: 4
• Watchers: 5
• Forks: 3
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: CHANGELOG.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE.txt

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README

        
SCINE - Core

============

Introduction

------------

Core provides the functionality necessary to couple the individual SCINE

modules together. It is vital for the correct functioning of all SCINE

modules, but it does not directly provide any functionality for end users.

Therefore, only developers of SCINE need to directly interact with Core.

License and Copyright Information

---------------------------------

For license and copyright information, see the file ``LICENSE.txt`` in this

directory.

Installation and Usage

----------------------

As a user of one of the SCINE modules (such as Sparrow), you do not need

to set up Core yourself. Instead, this is done as part of the installation

process of the respective SCINE module. Therefore, the following instructions

are only necessary for developers of SCINE, or those implementing the

interfaces defined here.

Dependencies

............

Required software, minimum required versions in brackets, for this SCINE project are:

 - A C++ compiler supporting the C++17 standard

 - CMake (3.9)

 - Boost (1.65.0)

Installation

............

In order to compile this as a SCINE developer, execute the following

commands::

    git submodule init

    git submodule update

    mkdir build

    cd build

    cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst ..

    make -j 4

    make CoreDocumentation

    make test

    make install

Usage

.....

The main usage guidelines can be found in the part of the developers documentation

that is shared across all projects associated with SCINE.

How to Cite

-----------

When publishing results obtained with any SCINE module, please cite the following paper:

T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen,

V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher,

"SCINE—Software for chemical interaction networks", *J. Chem. Phys.*, **2024**, *160*, 222501

(DOI `10.1063/5.0206974 `_).

Support and Contact

-------------------

In case you should encounter problems or bugs, please write a short message

to [email protected].

Third-Party Libraries Used

--------------------------

SCINE Core makes use of the following third-party libraries:

- `Boost `_

- `Google Test `_